2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol

C58H72I2N16O11P6 — CID 159791045

About 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol

2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol (PubChem CID 159791045) has the molecular formula C58H72I2N16O11P6 and a molecular weight of 1608.97 g/mol. Its IUPAC name is 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
• PubChem CID: 159791045
• Molecular Formula: C58H72I2N16O11P6
• Molecular Weight: 1608.97 g/mol
• Exact Mass: 1608.21
• IUPAC Name: 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
• SMILES: C#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c2nc(N)[nH]c(=O)c12.C#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c2ncnc(N)c12.CC[C@H]1O[C@@H](n2cc(I)c3c(=O)[nH]c(N)nc32)C[C@H]1C.CC[C@H]1O[C@@H](n2cc(I)c3c(=O)[nH]c(N)nc32)C[C@H]1C
• InChI: InChI=1S/C16H19N4O4P3.C16H19N4O3P3.2C13H17IN4O2/c1-2-3-4-5-9-7-20(14-13(9)15(22)19-16(17)18-14)12-6-10(21)11(24-12)8-23-27(25)26;1-2-3-4-5-10-7-20(16-14(10)15(17)18-9-19-16)13-6-11(21)12(23-13)8-22-26(24)25;2*1-3-8-6(2)4-9(20-8)18-5-7(14)10-11(18)16-13(15)17-12(10)19/h1,7,10-12,21H,3,6,8,25-26H2,(H3,17,18,19,22);1,7,9,11-13,21H,3,6,8,24-25H2,(H2,17,18,19);2*5-6,8-9H,3-4H2,1-2H3,(H3,15,16,17,19)/t10-,11-,12-;11-,12-,13-;2*6-,8-,9-/m1111/s1
• InChIKey: NIOHJSWUOKWNQG-NKIHEXDYSA-N
• XLogP: 7.84
• TPSA: 382.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.97
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol?

The IUPAC name of 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol (CID 159791045) is 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol.

What is the SMILES notation for 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol?

The canonical SMILES for 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol is C#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c2nc(N)[nH]c(=O)c12.C#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c2ncnc(N)c12.CC[C@H]1O[C@@H](n2cc(I)c3c(=O)[nH]c(N)nc32)C[C@H]1C.CC[C@H]1O[C@@H](n2cc(I)c3c(=O)[nH]c(N)nc32)C[C@H]1C.

What is the InChIKey of 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol?

The InChIKey is NIOHJSWUOKWNQG-NKIHEXDYSA-N. The full InChI is InChI=1S/C16H19N4O4P3.C16H19N4O3P3.2C13H17IN4O2/c1-2-3-4-5-9-7-20(14-13(9)15(22)19-16(17)18-14)12-6-10(21)11(24-12)8-23-27(25)26;1-2-3-4-5-10-7-20(16-14(10)15(17)18-9-19-16)13-6-11(21)12(23-13)8-22-26(24)25;2*1-3-8-6(2)4-9(20-8)18-5-7(14)10-11(18)16-13(15)17-12(10)19/h1,7,10-12,21H,3,6,8,25-26H2,(H3,17,18,19,22);1,7,9,11-13,21H,3,6,8,24-25H2,(H2,17,18,19);2*5-6,8-9H,3-4H2,1-2H3,(H3,15,16,17,19)/t10-,11-,12-;11-,12-,13-;2*6-,8-,9-/m1111/s1.

What are the key properties of 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol?

2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol has a molecular weight of 1608.97 g/mol, XLogP of 7.84, 12 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol is sourced from PubChem (CID 159791045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).