[[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

C21H35N5O16P2 — CID 155096086

IUPAC[[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
SMILESCC(C(O)C(O)C(O)C(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO
InChIInChI=1S/C21H35N5O16P2/c1-8(9(28)4-27)12(29)13(30)14(31)20(32)41-44(35,36)42-43(33,34)37-5-10-15-16(40-21(2,3)39-15)19(38-10)26-7-25-11-17(22)23-6-24-18(11)26/h6-10,12-16,19-20,27-32H,4-5H2,1-3H3,(H,33,34)(H,35,36)(H2,22,23,24)/t8?,9-,10?,12?,13?,14?,15?,16?,19?,20?/m1/s1
InChIKeyYQSQSOGPEHSBNU-YOUXLQOZSA-N
MW675.48 g/mol
LogP-2.53
Rot. Bonds14

About [[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

[[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 (PubChem CID 155096086) has the molecular formula C21H35N5O16P2 and a molecular weight of 675.48 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID155096086
Molecular FormulaC21H35N5O16P2
Molecular Weight675.48 g/mol
Exact Mass675.16
IUPAC Name[[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
SMILESCC(C(O)C(O)C(O)C(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO
InChIInChI=1S/C21H35N5O16P2/c1-8(9(28)4-27)12(29)13(30)14(31)20(32)41-44(35,36)42-43(33,34)37-5-10-15-16(40-21(2,3)39-15)19(38-10)26-7-25-11-17(22)23-6-24-18(11)26/h6-10,12-16,19-20,27-32H,4-5H2,1-3H3,(H,33,34)(H,35,36)(H2,22,23,24)/t8?,9-,10?,12?,13?,14?,15?,16?,19?,20?/m1/s1
InChIKeyYQSQSOGPEHSBNU-YOUXLQOZSA-N
XLogP-2.53
TPSA320.98 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 5-2.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[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 with MolForge

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Related Compounds

[(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
[[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
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235
[[(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
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[[(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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C(O)C(O)C(O)C(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO.
What is the InChIKey of [[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?
The InChIKey is YQSQSOGPEHSBNU-YOUXLQOZSA-N. The full InChI is InChI=1S/C21H35N5O16P2/c1-8(9(28)4-27)12(29)13(30)14(31)20(32)41-44(35,36)42-43(33,34)37-5-10-15-16(40-21(2,3)39-15)19(38-10)26-7-25-11-17(22)23-6-24-18(11)26/h6-10,12-16,19-20,27-32H,4-5H2,1-3H3,(H,33,34)(H,35,36)(H2,22,23,24)/t8?,9-,10?,12?,13?,14?,15?,16?,19?,20?/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 675.48 g/mol, XLogP of -2.53, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 155096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).