9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine

C18H21N5O7P+ — CID 58637988

IUPAC9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine
SMILESCOC1[C@H]2O[P+](O)(O)OC[C@@H]2O[C@H]1n1c(OCc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C18H21N5O7P/c1-26-14-13-11(8-28-31(24,25)30-13)29-17(14)23-16-12(15(19)20-9-21-16)22-18(23)27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,20,21)/q+1/t11-,13-,14?,17+/m0/s1
InChIKeyMKUWOCZCVFQSPH-TUJXTFBESA-N
MW450.37 g/mol
LogP0.98
Rot. Bonds5

About 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine

9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine (PubChem CID 58637988) has the molecular formula C18H21N5O7P+ and a molecular weight of 450.37 g/mol. Its IUPAC name is 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine.

Molecular Properties

Compound Name9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine
PubChem CID58637988
Molecular FormulaC18H21N5O7P+
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Name9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine
SMILESCOC1[C@H]2O[P+](O)(O)OC[C@@H]2O[C@H]1n1c(OCc2ccccc2)nc2c(N)ncnc21
InChIInChI=1S/C18H21N5O7P/c1-26-14-13-11(8-28-31(24,25)30-13)29-17(14)23-16-12(15(19)20-9-21-16)22-18(23)27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,20,21)/q+1/t11-,13-,14?,17+/m0/s1
InChIKeyMKUWOCZCVFQSPH-TUJXTFBESA-N
XLogP0.98
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine with MolForge

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Related Compounds

9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-pyridin-2-ylsulfanylpurin-6-amine
CID 91567402
9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
CID 58637982
sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
CID 162294335
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
CID 90086077
CID 90086077
(2R,5R)-5-(6-amino-8-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 163296362
(2R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)-2,3-dihydrofuran-4-ol
CID 156724421
(4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 12961878
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-2-methyloxolan-3-ol
CID 90728426
N-[(2R,3R,4S,5R)-2-(6-amino-8-methoxypurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10408674
(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162900094

Frequently Asked Questions

What is the IUPAC name of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine?
The IUPAC name of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine (CID 58637988) is 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine.
What is the SMILES notation for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine?
The canonical SMILES for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine is COC1[C@H]2O[P+](O)(O)OC[C@@H]2O[C@H]1n1c(OCc2ccccc2)nc2c(N)ncnc21.
What is the InChIKey of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine?
The InChIKey is MKUWOCZCVFQSPH-TUJXTFBESA-N. The full InChI is InChI=1S/C18H21N5O7P/c1-26-14-13-11(8-28-31(24,25)30-13)29-17(14)23-16-12(15(19)20-9-21-16)22-18(23)27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,20,21)/q+1/t11-,13-,14?,17+/m0/s1.
What are the key properties of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine?
9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine has a molecular weight of 450.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-phenylmethoxypurin-6-amine is sourced from PubChem (CID 58637988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).