[[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate

C25H32N6O13P2 — CID 91613688

About [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate

[[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate (PubChem CID 91613688) has the molecular formula C25H32N6O13P2 and a molecular weight of 686.51 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 91613688
• Molecular Formula: C25H32N6O13P2
• Molecular Weight: 686.51 g/mol
• Exact Mass: 686.15
• IUPAC Name: [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate
• SMILES: C[C@]1(C2C=Nc3c(N)ncnc32)O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](C3C=NC(N)=C4C=CC=C43)[C@@H](O)C2O)C(O)[C@H]1O
• InChI: InChI=1S/C25H32N6O13P2/c1-25(13-6-28-17-16(13)30-9-31-24(17)27)22(35)19(33)15(43-25)8-41-46(38,39)44-45(36,37)40-7-14-18(32)20(34)21(42-14)12-5-29-23(26)11-4-2-3-10(11)12/h2-6,9,12-15,18-22,32-35H,7-8,26H2,1H3,(H,36,37)(H,38,39)(H2,27,30,31)/t12?,13?,14-,15+,18?,19?,20+,21+,22-,25-/m1/s1
• InChIKey: DOHNQCZBSWGTRS-IFLZAVSXSA-N
• XLogP: -1.16
• TPSA: 304.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.51
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate (CID 91613688) is [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate is C[C@]1(C2C=Nc3c(N)ncnc32)O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](C3C=NC(N)=C4C=CC=C43)[C@@H](O)C2O)C(O)[C@H]1O.

What is the InChIKey of [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is DOHNQCZBSWGTRS-IFLZAVSXSA-N. The full InChI is InChI=1S/C25H32N6O13P2/c1-25(13-6-28-17-16(13)30-9-31-24(17)27)22(35)19(33)15(43-25)8-41-46(38,39)44-45(36,37)40-7-14-18(32)20(34)21(42-14)12-5-29-23(26)11-4-2-3-10(11)12/h2-6,9,12-15,18-22,32-35H,7-8,26H2,1H3,(H,36,37)(H,38,39)(H2,27,30,31)/t12?,13?,14-,15+,18?,19?,20+,21+,22-,25-/m1/s1.

What are the key properties of [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate?

[[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 686.51 g/mol, XLogP of -1.16, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-5-(1-amino-4H-cyclopenta[c]pyridin-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4R,5R)-5-(4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 91613688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).