[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid

C17H19BN5O8PS — CID 174094843

IUPAC[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid
SMILESNc1nc2c(nc(SCc3ccccc3B(O)O)n2[C@@H]2OC3COP(O)O[C@H]3C2O)c(=O)[nH]1
InChIInChI=1S/C17H19BN5O8PS/c19-16-21-13-10(14(25)22-16)20-17(33-6-7-3-1-2-4-8(7)18(26)27)23(13)15-11(24)12-9(30-15)5-29-32(28)31-12/h1-4,9,11-12,15,24,26-28H,5-6H2,(H3,19,21,22,25)/t9?,11?,12-,15-,32?/m1/s1
InChIKeyZGQPGILBLWZHEJ-SZKCVBJDSA-N
MW495.22 g/mol
LogP-1.43
Rot. Bonds5

About [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid

[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 174094843) has the molecular formula C17H19BN5O8PS and a molecular weight of 495.22 g/mol. Its IUPAC name is [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid
PubChem CID174094843
Molecular FormulaC17H19BN5O8PS
Molecular Weight495.22 g/mol
Exact Mass495.08
IUPAC Name[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid
SMILESNc1nc2c(nc(SCc3ccccc3B(O)O)n2[C@@H]2OC3COP(O)O[C@H]3C2O)c(=O)[nH]1
InChIInChI=1S/C17H19BN5O8PS/c19-16-21-13-10(14(25)22-16)20-17(33-6-7-3-1-2-4-8(7)18(26)27)23(13)15-11(24)12-9(30-15)5-29-32(28)31-12/h1-4,9,11-12,15,24,26-28H,5-6H2,(H3,19,21,22,25)/t9?,11?,12-,15-,32?/m1/s1
InChIKeyZGQPGILBLWZHEJ-SZKCVBJDSA-N
XLogP-1.43
TPSA198.20 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.22
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid (CID 174094843) is [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid is Nc1nc2c(nc(SCc3ccccc3B(O)O)n2[C@@H]2OC3COP(O)O[C@H]3C2O)c(=O)[nH]1.
What is the InChIKey of [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is ZGQPGILBLWZHEJ-SZKCVBJDSA-N. The full InChI is InChI=1S/C17H19BN5O8PS/c19-16-21-13-10(14(25)22-16)20-17(33-6-7-3-1-2-4-8(7)18(26)27)23(13)15-11(24)12-9(30-15)5-29-32(28)31-12/h1-4,9,11-12,15,24,26-28H,5-6H2,(H3,19,21,22,25)/t9?,11?,12-,15-,32?/m1/s1.
What are the key properties of [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid?
[2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 495.22 g/mol, XLogP of -1.43, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[9-[(6R,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 174094843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).