(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

C20H25N7O4S — CID 18725646

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCSc1ccc(N2CC[C@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C2)nc1
InChIInChI=1S/C20H25N7O4S/c1-32-12-2-3-14(21-6-12)26-5-4-11(7-26)25-18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-11,13,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/t11-,13+,16-,17-,20+/m0/s1
InChIKeyZVGRGHPRKLQEGJ-YHMDSTKJSA-N
MW459.53 g/mol
LogP0.25
Rot. Bonds6

About (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 18725646) has the molecular formula C20H25N7O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID18725646
Molecular FormulaC20H25N7O4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCSc1ccc(N2CC[C@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C2)nc1
InChIInChI=1S/C20H25N7O4S/c1-32-12-2-3-14(21-6-12)26-5-4-11(7-26)25-18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-11,13,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/t11-,13+,16-,17-,20+/m0/s1
InChIKeyZVGRGHPRKLQEGJ-YHMDSTKJSA-N
XLogP0.25
TPSA141.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 154332523
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 14888644
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(3R,4S,5R)-2-[6-(cyclohex-3-en-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876113
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 18725646) is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is CSc1ccc(N2CC[C@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)C2)nc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ZVGRGHPRKLQEGJ-YHMDSTKJSA-N. The full InChI is InChI=1S/C20H25N7O4S/c1-32-12-2-3-14(21-6-12)26-5-4-11(7-26)25-18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-11,13,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/t11-,13+,16-,17-,20+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 459.53 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 18725646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).