1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)

C87H144N15O28P5S2 — CID 158289109

About 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)

1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione) (PubChem CID 158289109) has the molecular formula C87H144N15O28P5S2 and a molecular weight of 2067.19 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione).

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)
• PubChem CID: 158289109
• Molecular Formula: C87H144N15O28P5S2
• Molecular Weight: 2067.19 g/mol
• Exact Mass: 2065.84
• IUPAC Name: 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)C(O)[C@@H]1O
• InChI: InChI=1S/2C18H30N3O6P.C17H28N3O6P.2C17H28N3O5PS/c2*1-11(22)8-19-9-12-10-21(18(25)20-16(12)24)17-15(26-2)14(23)13(27-17)6-7-28(3,4)5;1-10(21)7-18-8-11-9-20(17(25)19-15(11)24)16-14(23)13(22)12(26-16)5-6-27(2,3)4;2*1-10(21)7-18-8-11-9-20(17(27)19-15(11)24)16-14(23)13(22)12(25-16)5-6-26(2,3)4/h2*10,13-15,17,19,23H,3,6-9H2,1-2,4-5H3,(H,20,24,25);9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,25);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,27)/t2*13-,14-,15-,17-;3*12-,13-,14?,16-/m11111/s1
• InChIKey: GLDIGYWMRAIZEV-PJFFXREASA-N
• XLogP: -1.28
• TPSA: 612.11 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.19
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)?

The IUPAC name of 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione) (CID 158289109) is 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione).

What is the SMILES notation for 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)?

The canonical SMILES for 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione) is C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)C(O)[C@@H]1O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)?

The InChIKey is GLDIGYWMRAIZEV-PJFFXREASA-N. The full InChI is InChI=1S/2C18H30N3O6P.C17H28N3O6P.2C17H28N3O5PS/c2*1-11(22)8-19-9-12-10-21(18(25)20-16(12)24)17-15(26-2)14(23)13(27-17)6-7-28(3,4)5;1-10(21)7-18-8-11-9-20(17(25)19-15(11)24)16-14(23)13(22)12(26-16)5-6-27(2,3)4;2*1-10(21)7-18-8-11-9-20(17(27)19-15(11)24)16-14(23)13(22)12(25-16)5-6-26(2,3)4/h2*10,13-15,17,19,23H,3,6-9H2,1-2,4-5H3,(H,20,24,25);9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,25);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,27)/t2*13-,14-,15-,17-;3*12-,13-,14?,16-/m11111/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)?

1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione) has a molecular weight of 2067.19 g/mol, XLogP of -1.28, 42 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione) is sourced from PubChem (CID 158289109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).