[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate

C24H25N5O11P2 — CID 10919211

IUPAC[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H25N5O11P2/c1-33-24-36-19-17(35-23(20(19)37-24)29-14-28-18-21(25)26-13-27-22(18)29)12-34-41(30,31)40-42(32,38-15-8-4-2-5-9-15)39-16-10-6-3-7-11-16/h2-11,13-14,17,19-20,23-24H,12H2,1H3,(H,30,31)(H2,25,26,27)/t17-,19-,20-,23-,24?/m1/s1
InChIKeyVFLHWEXJJIUUHF-LNTKWDIKSA-N
MW621.44 g/mol
LogP3.42
Rot. Bonds11

About [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate

[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate (PubChem CID 10919211) has the molecular formula C24H25N5O11P2 and a molecular weight of 621.44 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate.

Molecular Properties

Compound Name[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate
PubChem CID10919211
Molecular FormulaC24H25N5O11P2
Molecular Weight621.44 g/mol
Exact Mass621.10
IUPAC Name[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H25N5O11P2/c1-33-24-36-19-17(35-23(20(19)37-24)29-14-28-18-21(25)26-13-27-22(18)29)12-34-41(30,31)40-42(32,38-15-8-4-2-5-9-15)39-16-10-6-3-7-11-16/h2-11,13-14,17,19-20,23-24H,12H2,1H3,(H,30,31)(H2,25,26,27)/t17-,19-,20-,23-,24?/m1/s1
InChIKeyVFLHWEXJJIUUHF-LNTKWDIKSA-N
XLogP3.42
TPSA197.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate with MolForge

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Related Compounds

[[(4R,6R)-4-(6-aminopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy(naphthalen-2-yloxy)phosphoryl] hydrogen phosphate
CID 10240447
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] diphenyl phosphate
CID 101035340
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylmethanesulfonic acid
CID 164817725
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(4-bromophenoxy)-hydroxyphosphoryl] hydrogen phosphate
CID 87329546
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
CID 156580559
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono thiophen-2-yl phosphate
CID 88625888
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate?
The IUPAC name of [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate (CID 10919211) is [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate.
What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate?
The canonical SMILES for [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate is COC1O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate?
The InChIKey is VFLHWEXJJIUUHF-LNTKWDIKSA-N. The full InChI is InChI=1S/C24H25N5O11P2/c1-33-24-36-19-17(35-23(20(19)37-24)29-14-28-18-21(25)26-13-27-22(18)29)12-34-41(30,31)40-42(32,38-15-8-4-2-5-9-15)39-16-10-6-3-7-11-16/h2-11,13-14,17,19-20,23-24H,12H2,1H3,(H,30,31)(H2,25,26,27)/t17-,19-,20-,23-,24?/m1/s1.
What are the key properties of [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate?
[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate has a molecular weight of 621.44 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] diphenyl phosphate is sourced from PubChem (CID 10919211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).