[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

C23H30N6O13P2 — CID 46876831

IUPAC[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H30N6O13P2/c24-20-14-22(27-7-26-20)29(8-28-14)23-18(33)16(31)13(42-23)6-40-44(37,38)9-43(35,36)39-5-12-15(30)17(32)19(41-12)10-2-1-3-11(4-10)21(25)34/h1-4,7-8,12-13,15-19,23,30-33H,5-6,9H2,(H2,25,34)(H,35,36)(H,37,38)(H2,24,26,27)/t12?,13-,15+,16-,17+,18-,19?,23?/m0/s1
InChIKeyVTBRDAVDKUPNCF-GOEFNTQGSA-N
MW660.47 g/mol
LogP-1.65
Rot. Bonds11

About [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 46876831) has the molecular formula C23H30N6O13P2 and a molecular weight of 660.47 g/mol. Its IUPAC name is [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID46876831
Molecular FormulaC23H30N6O13P2
Molecular Weight660.47 g/mol
Exact Mass660.13
IUPAC Name[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H30N6O13P2/c24-20-14-22(27-7-26-20)29(8-28-14)23-18(33)16(31)13(42-23)6-40-44(37,38)9-43(35,36)39-5-12-15(30)17(32)19(41-12)10-2-1-3-11(4-10)21(25)34/h1-4,7-8,12-13,15-19,23,30-33H,5-6,9H2,(H2,25,34)(H,35,36)(H,37,38)(H2,24,26,27)/t12?,13-,15+,16-,17+,18-,19?,23?/m0/s1
InChIKeyVTBRDAVDKUPNCF-GOEFNTQGSA-N
XLogP-1.65
TPSA305.15 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.47
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 46876831) is [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is NC(=O)c1cccc(C2OC(COP(=O)(O)CP(=O)(O)OC[C@@H]3OC(n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is VTBRDAVDKUPNCF-GOEFNTQGSA-N. The full InChI is InChI=1S/C23H30N6O13P2/c24-20-14-22(27-7-26-20)29(8-28-14)23-18(33)16(31)13(42-23)6-40-44(37,38)9-43(35,36)39-5-12-15(30)17(32)19(41-12)10-2-1-3-11(4-10)21(25)34/h1-4,7-8,12-13,15-19,23,30-33H,5-6,9H2,(H2,25,34)(H,35,36)(H,37,38)(H2,24,26,27)/t12?,13-,15+,16-,17+,18-,19?,23?/m0/s1.
What are the key properties of [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
[(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 660.47 g/mol, XLogP of -1.65, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3S,4R)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 46876831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).