[(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

C20H34N6O13P3+ — CID 175676089

About [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

[(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (PubChem CID 175676089) has the molecular formula C20H34N6O13P3+ and a molecular weight of 659.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• PubChem CID: 175676089
• Molecular Formula: C20H34N6O13P3+
• Molecular Weight: 659.44 g/mol
• Exact Mass: 659.14
• IUPAC Name: [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
• SMILES: NCCCCCCNC(=O)CCc1cn([C@H]2C[C@H](O)[C@@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)O2)c2ncnc(N)c12
• InChI: InChI=1S/C20H33N6O13P3/c21-7-3-1-2-4-8-23-16(28)6-5-13-10-26(20-18(13)19(22)24-12-25-20)17-9-14(27)15(36-17)11-35-40(30)38-42(33,34)39-41(31,32)37-29/h10,12,14-15,17,27H,1-9,11,21H2,(H5-,22,23,24,25,28,29,31,32,33,34)/p+1/t14-,15+,17+/m0/s1
• InChIKey: YKYPZBXOLWYELO-ZMSDIMECSA-O
• XLogP: 1.63
• TPSA: 290.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.44
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (CID 175676089) is [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is NCCCCCCNC(=O)CCc1cn([C@H]2C[C@H](O)[C@@H](CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)O2)c2ncnc(N)c12.

What is the InChIKey of [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

The InChIKey is YKYPZBXOLWYELO-ZMSDIMECSA-O. The full InChI is InChI=1S/C20H33N6O13P3/c21-7-3-1-2-4-8-23-16(28)6-5-13-10-26(20-18(13)19(22)24-12-25-20)17-9-14(27)15(36-17)11-35-40(30)38-42(33,34)39-41(31,32)37-29/h10,12,14-15,17,27H,1-9,11,21H2,(H5-,22,23,24,25,28,29,31,32,33,34)/p+1/t14-,15+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?

[(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium has a molecular weight of 659.44 g/mol, XLogP of 1.63, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 175676089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).