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

C13H15Cl3N5O11P3 — CID 71733717

IUPAC9-[(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
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)C(Cl)(Cl)P(=O)(O)O1)O[C@H]2n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C13H15Cl3N5O11P3/c1-26-12-29-6-4(2-27-33-31-34(22,23)13(15,16)35(24,25)32-33)28-10(7(6)30-12)21-3-18-5-8(17)19-11(14)20-9(5)21/h3-4,6-7,10,12H,2H2,1H3,(H,22,23)(H,24,25)(H2,17,19,20)/t4-,6-,7-,10-,12?/m1/s1
InChIKeyKHCGBMPKHBUXQR-BFINSNOLSA-N
MW616.57 g/mol
LogP2.42
Rot. Bonds5

About 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

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 (PubChem CID 71733717) has the molecular formula C13H15Cl3N5O11P3 and a molecular weight of 616.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID71733717
Molecular FormulaC13H15Cl3N5O11P3
Molecular Weight616.57 g/mol
Exact Mass614.90
IUPAC Name9-[(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
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)C(Cl)(Cl)P(=O)(O)O1)O[C@H]2n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C13H15Cl3N5O11P3/c1-26-12-29-6-4(2-27-33-31-34(22,23)13(15,16)35(24,25)32-33)28-10(7(6)30-12)21-3-18-5-8(17)19-11(14)20-9(5)21/h3-4,6-7,10,12H,2H2,1H3,(H,22,23)(H,24,25)(H2,17,19,20)/t4-,6-,7-,10-,12?/m1/s1
InChIKeyKHCGBMPKHBUXQR-BFINSNOLSA-N
XLogP2.42
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
[(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
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1O[C@@H]2[C@H](O1)[C@@H](COP1OP(=O)(O)C(Cl)(Cl)P(=O)(O)O1)O[C@H]2n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 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?
The InChIKey is KHCGBMPKHBUXQR-BFINSNOLSA-N. The full InChI is InChI=1S/C13H15Cl3N5O11P3/c1-26-12-29-6-4(2-27-33-31-34(22,23)13(15,16)35(24,25)32-33)28-10(7(6)30-12)21-3-18-5-8(17)19-11(14)20-9(5)21/h3-4,6-7,10,12H,2H2,1H3,(H,22,23)(H,24,25)(H2,17,19,20)/t4-,6-,7-,10-,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 616.57 g/mol, XLogP of 2.42, 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-[(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 is sourced from PubChem (CID 71733717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).