2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H17N5O4S2 — CID 135446943

IUPAC2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](OC3Sc4ccccc4S3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O4S2/c18-16-20-14-13(15(24)21-16)19-7-22(14)12-5-8(9(6-23)25-12)26-17-27-10-3-1-2-4-11(10)28-17/h1-4,7-9,12,17,23H,5-6H2,(H3,18,20,21,24)/t8-,9+,12+/m0/s1
InChIKeyKDDSNGXPQRUVTM-YGOYTEALSA-N
MW419.49 g/mol
LogP1.55
Rot. Bonds4

About 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135446943) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135446943
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2C[C@H](OC3Sc4ccccc4S3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O4S2/c18-16-20-14-13(15(24)21-16)19-7-22(14)12-5-8(9(6-23)25-12)26-17-27-10-3-1-2-4-11(10)28-17/h1-4,7-9,12,17,23H,5-6H2,(H3,18,20,21,24)/t8-,9+,12+/m0/s1
InChIKeyKDDSNGXPQRUVTM-YGOYTEALSA-N
XLogP1.55
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(benzenesulfonyl)ethylsulfanyl]-1H-purin-6-one
CID 136065583
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44245920
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
n2-Phenyldeoxyguanosine
CID 135415619
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135665268
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945
9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446946
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135976369
9-[(2R,3S,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136109054
2-amino-9-[(2R,3S,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136109055

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135446943) is 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2C[C@H](OC3Sc4ccccc4S3)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is KDDSNGXPQRUVTM-YGOYTEALSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c18-16-20-14-13(15(24)21-16)19-7-22(14)12-5-8(9(6-23)25-12)26-17-27-10-3-1-2-4-11(10)28-17/h1-4,7-9,12,17,23H,5-6H2,(H3,18,20,21,24)/t8-,9+,12+/m0/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 419.49 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135446943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).