6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione

C10H13N5O3S — CID 142449233

IUPAC6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
SMILESCC1OC(n2cnc3c(N)[nH]c(=S)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13N5O3S/c1-3-5(16)6(17)9(18-3)15-2-12-4-7(11)13-10(19)14-8(4)15/h2-3,5-6,9,16-17H,1H3,(H3,11,13,14,19)/t3?,5-,6-,9?/m1/s1
InChIKeyJQINIRDAPMWEFI-JZHOGBEXSA-N
MW283.31 g/mol
LogP-0.29
Rot. Bonds1

About 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione

6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione (PubChem CID 142449233) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione.

Molecular Properties

Compound Name6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
PubChem CID142449233
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
SMILESCC1OC(n2cnc3c(N)[nH]c(=S)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13N5O3S/c1-3-5(16)6(17)9(18-3)15-2-12-4-7(11)13-10(19)14-8(4)15/h2-3,5-6,9,16-17H,1H3,(H3,11,13,14,19)/t3?,5-,6-,9?/m1/s1
InChIKeyJQINIRDAPMWEFI-JZHOGBEXSA-N
XLogP-0.29
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
CID 57162002
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purine-2-thione
CID 131848792
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
(2R,3R,4R,5R,6S)-2-[2,6-bis(trifluoromethyl)purin-9-yl]-6-methyloxane-3,4,5-triol
CID 53243534
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3R,4S,5R)-2-[6-amino-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 57393394

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione?
The IUPAC name of 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione (CID 142449233) is 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione.
What is the SMILES notation for 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione?
The canonical SMILES for 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione is CC1OC(n2cnc3c(N)[nH]c(=S)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione?
The InChIKey is JQINIRDAPMWEFI-JZHOGBEXSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-3-5(16)6(17)9(18-3)15-2-12-4-7(11)13-10(19)14-8(4)15/h2-3,5-6,9,16-17H,1H3,(H3,11,13,14,19)/t3?,5-,6-,9?/m1/s1.
What are the key properties of 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione?
6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione has a molecular weight of 283.31 g/mol, XLogP of -0.29, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione is sourced from PubChem (CID 142449233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).