[(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

C13H19N5O10P2 — CID 58971959

IUPAC[(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
SMILESCC1(C)OC2C(O1)[C@@H](n1cnc3c(N)ncnc31)O[C@H]2COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H19N5O10P2/c1-13(2)26-8-6(3-24-30(22,23)28-29(19,20)21)25-12(9(8)27-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H,22,23)(H2,14,15,16)(H2,19,20,21)/t6-,8?,9?,12-/m0/s1
InChIKeyNQWCGPFAGYDGAZ-BLWDTKHVSA-N
MW467.27 g/mol
LogP0.05
Rot. Bonds6

About [(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

[(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 (PubChem CID 58971959) has the molecular formula C13H19N5O10P2 and a molecular weight of 467.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58971959
Molecular FormulaC13H19N5O10P2
Molecular Weight467.27 g/mol
Exact Mass467.06
IUPAC Name[(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
SMILESCC1(C)OC2C(O1)[C@@H](n1cnc3c(N)ncnc31)O[C@H]2COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H19N5O10P2/c1-13(2)26-8-6(3-24-30(22,23)28-29(19,20)21)25-12(9(8)27-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H,22,23)(H2,14,15,16)(H2,19,20,21)/t6-,8?,9?,12-/m0/s1
InChIKeyNQWCGPFAGYDGAZ-BLWDTKHVSA-N
XLogP0.05
TPSA210.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.27
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
ADP monopotassium
CID 86670883
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(6S)-1,2,3,4,6,7-hexahydroxy-5-methylheptyl] hydrogen phosphate
CID 155096086
[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46936958
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate
CID 166946570
[[(2S,4R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245241
[[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21187443

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OC2C(O1)[C@@H](n1cnc3c(N)ncnc31)O[C@H]2COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is NQWCGPFAGYDGAZ-BLWDTKHVSA-N. The full InChI is InChI=1S/C13H19N5O10P2/c1-13(2)26-8-6(3-24-30(22,23)28-29(19,20)21)25-12(9(8)27-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12H,3H2,1-2H3,(H,22,23)(H2,14,15,16)(H2,19,20,21)/t6-,8?,9?,12-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 467.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).