propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C23H36N7O10P — CID 71478490

About propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 71478490) has the molecular formula C23H36N7O10P and a molecular weight of 601.55 g/mol. Its IUPAC name is propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• PubChem CID: 71478490
• Molecular Formula: C23H36N7O10P
• Molecular Weight: 601.55 g/mol
• Exact Mass: 601.23
• IUPAC Name: propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
• SMILES: CC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(O)[C@H]2O)OCC1(C)C
• InChI: InChI=1S/C23H36N7O10P/c1-11(2)38-13(31)6-7-26-19(33)16-22(3,4)9-37-41(35,40-16)36-8-12-15(32)23(5,34)20(39-12)30-10-27-14-17(24)28-21(25)29-18(14)30/h10-12,15-16,20,32,34H,6-9H2,1-5H3,(H,26,33)(H4,24,25,28,29)/t12-,15+,16+,20-,23+,41?/m1/s1
• InChIKey: AQQXTPMVLTUUCK-JVUSVETJSA-N
• XLogP: 0.02
• TPSA: 245.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The IUPAC name of propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 71478490) is propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The canonical SMILES for propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(O)[C@H]2O)OCC1(C)C.

What is the InChIKey of propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

The InChIKey is AQQXTPMVLTUUCK-JVUSVETJSA-N. The full InChI is InChI=1S/C23H36N7O10P/c1-11(2)38-13(31)6-7-26-19(33)16-22(3,4)9-37-41(35,40-16)36-8-12-15(32)23(5,34)20(39-12)30-10-27-14-17(24)28-21(25)29-18(14)30/h10-12,15-16,20,32,34H,6-9H2,1-5H3,(H,26,33)(H4,24,25,28,29)/t12-,15+,16+,20-,23+,41?/m1/s1.

What are the key properties of propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?

propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 601.55 g/mol, XLogP of 0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 71478490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).