propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C96H118Br2Cl2I2N12O38P4 — CID 159161739

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 159161739) has the molecular formula C96H118Br2Cl2I2N12O38P4 and a molecular weight of 2656.46 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 159161739
• Molecular Formula: C96H118Br2Cl2I2N12O38P4
• Molecular Weight: 2656.46 g/mol
• Exact Mass: 2652.25
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12.CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/2C26H30ClIN3O9P.2C22H29BrN3O10P/c2*1-14(2)38-23(34)15(3)30-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)37-13-20-21(32)26(4,27)24(39-20)31-12-18(28)22(33)29-25(31)35;2*1-12(2)34-19(29)13(3)25-37(32,36-14-8-6-5-7-9-14)33-11-16-17(27)22(4,31)20(35-16)26-10-15(23)18(28)24-21(26)30/h2*5-12,14-15,20-21,24,32H,13H2,1-4H3,(H,30,36)(H,29,33,35);2*5-10,12-13,16-17,20,27,31H,11H2,1-4H3,(H,25,32)(H,24,28,30)/t15-,20-,21-,24-,26-,41+;15-,20-,21-,24-,26-,41-;13-,16-,17-,20-,22-,37?;13-,16-,17-,20-,22-,37-/m1111/s1
• InChIKey: KKONMZKRXSIEDX-UASNWLRNSA-N
• XLogP: 10.25
• TPSA: 673.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 40
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2656.46
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 159161739) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12.CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is KKONMZKRXSIEDX-UASNWLRNSA-N. The full InChI is InChI=1S/2C26H30ClIN3O9P.2C22H29BrN3O10P/c2*1-14(2)38-23(34)15(3)30-41(36,40-19-11-7-9-16-8-5-6-10-17(16)19)37-13-20-21(32)26(4,27)24(39-20)31-12-18(28)22(33)29-25(31)35;2*1-12(2)34-19(29)13(3)25-37(32,36-14-8-6-5-7-9-14)33-11-16-17(27)22(4,31)20(35-16)26-10-15(23)18(28)24-21(26)30/h2*5-12,14-15,20-21,24,32H,13H2,1-4H3,(H,30,36)(H,29,33,35);2*5-10,12-13,16-17,20,27,31H,11H2,1-4H3,(H,25,32)(H,24,28,30)/t15-,20-,21-,24-,26-,41+;15-,20-,21-,24-,26-,41-;13-,16-,17-,20-,22-,37?;13-,16-,17-,20-,22-,37-/m1111/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 2656.46 g/mol, XLogP of 10.25, 40 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159161739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).