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

C17H17N5O5S2 — CID 135446945

IUPAC2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC2Sc3ccccc3S2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5S2/c18-16-20-13-10(14(25)21-16)19-6-22(13)15-12(11(24)7(5-23)26-15)27-17-28-8-3-1-2-4-9(8)29-17/h1-4,6-7,11-12,15,17,23-24H,5H2,(H3,18,20,21,25)/t7-,11-,12-,15-/m1/s1
InChIKeyMFGQCPVLDJCJBF-UHEGPQQHSA-N
MW435.49 g/mol
LogP0.52
Rot. Bonds4

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

2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135446945) has the molecular formula C17H17N5O5S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135446945
Molecular FormulaC17H17N5O5S2
Molecular Weight435.49 g/mol
Exact Mass435.07
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC2Sc3ccccc3S2)c(=O)[nH]1
InChIInChI=1S/C17H17N5O5S2/c18-16-20-13-10(14(25)21-16)19-6-22(13)15-12(11(24)7(5-23)26-15)27-17-28-8-3-1-2-4-9(8)29-17/h1-4,6-7,11-12,15,17,23-24H,5H2,(H3,18,20,21,25)/t7-,11-,12-,15-/m1/s1
InChIKeyMFGQCPVLDJCJBF-UHEGPQQHSA-N
XLogP0.52
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

Rp-8-CPT-cGMPS
CID 136218972
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
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135665268
Rp-8-pCPT-cGMPS
CID 135529082
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 3011920
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol
CID 44396772
5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 46873954
2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446943
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135446945) is 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC2Sc3ccccc3S2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is MFGQCPVLDJCJBF-UHEGPQQHSA-N. The full InChI is InChI=1S/C17H17N5O5S2/c18-16-20-13-10(14(25)21-16)19-6-22(13)15-12(11(24)7(5-23)26-15)27-17-28-8-3-1-2-4-9(8)29-17/h1-4,6-7,11-12,15,17,23-24H,5H2,(H3,18,20,21,25)/t7-,11-,12-,15-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 435.49 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135446945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).