9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C13H18N5O11P3 — CID 42605126

IUPAC9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)CP(=O)(O)O1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O11P3/c1-23-13-26-8-6(2-24-30-28-31(19,20)5-32(21,22)29-30)25-12(9(8)27-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H,19,20)(H,21,22)(H2,14,15,16)/t6-,8-,9-,12-,13?/m1/s1
InChIKeyAPOIDNYNSRCOPT-ANYBFRSCSA-N
MW513.23 g/mol
LogP0.64
Rot. Bonds5

About 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 42605126) has the molecular formula C13H18N5O11P3 and a molecular weight of 513.23 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID42605126
Molecular FormulaC13H18N5O11P3
Molecular Weight513.23 g/mol
Exact Mass513.02
IUPAC Name9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)CP(=O)(O)O1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O11P3/c1-23-13-26-8-6(2-24-30-28-31(19,20)5-32(21,22)29-30)25-12(9(8)27-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H,19,20)(H,21,22)(H2,14,15,16)/t6-,8-,9-,12-,13?/m1/s1
InChIKeyAPOIDNYNSRCOPT-ANYBFRSCSA-N
XLogP0.64
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine with MolForge

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Related Compounds

[(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
9-[(3aR,4R,6R,6aR)-6-[(5,5-dichloro-4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-amine
CID 71733717
[(3aS,4S,6S,6aS)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 23877788
[[(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
[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 46780086
[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 86308128
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
CID 154790001
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;N,N-diethylethanamine
CID 154790000
[(1S,2R,4S,5R)-4-(6-aminopurin-9-yl)-3-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10634219

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 42605126) is 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is COC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)CP(=O)(O)O1)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is APOIDNYNSRCOPT-ANYBFRSCSA-N. The full InChI is InChI=1S/C13H18N5O11P3/c1-23-13-26-8-6(2-24-30-28-31(19,20)5-32(21,22)29-30)25-12(9(8)27-13)18-4-17-7-10(14)15-3-16-11(7)18/h3-4,6,8-9,12-13H,2,5H2,1H3,(H,19,20)(H,21,22)(H2,14,15,16)/t6-,8-,9-,12-,13?/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 513.23 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-[(4,6-dihydroxy-4,6-dioxo-1,3,2,4λ5,6λ5-dioxatriphosphinan-2-yl)oxymethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 42605126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).