(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide

C20H34N8O4S — CID 171802466

IUPAC(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide
SMILESCC[C@H](Nc1nc(N[C@H]2CCN(S(=O)(=O)N[C@@H]3CCOC3)C2)c2ncn(CC)c2n1)[C@@H](C)O
InChIInChI=1S/C20H34N8O4S/c1-4-16(13(3)29)23-20-24-18(17-19(25-20)27(5-2)12-21-17)22-14-6-8-28(10-14)33(30,31)26-15-7-9-32-11-15/h12-16,26,29H,4-11H2,1-3H3,(H2,22,23,24,25)/t13-,14+,15-,16+/m1/s1
InChIKeyUKOUVSACRWSAFY-QXSJWSMHSA-N
MW482.61 g/mol
LogP0.53
Rot. Bonds10

About (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide

(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide (PubChem CID 171802466) has the molecular formula C20H34N8O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide
PubChem CID171802466
Molecular FormulaC20H34N8O4S
Molecular Weight482.61 g/mol
Exact Mass482.24
IUPAC Name(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide
SMILESCC[C@H](Nc1nc(N[C@H]2CCN(S(=O)(=O)N[C@@H]3CCOC3)C2)c2ncn(CC)c2n1)[C@@H](C)O
InChIInChI=1S/C20H34N8O4S/c1-4-16(13(3)29)23-20-24-18(17-19(25-20)27(5-2)12-21-17)22-14-6-8-28(10-14)33(30,31)26-15-7-9-32-11-15/h12-16,26,29H,4-11H2,1-3H3,(H2,22,23,24,25)/t13-,14+,15-,16+/m1/s1
InChIKeyUKOUVSACRWSAFY-QXSJWSMHSA-N
XLogP0.53
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide (CID 171802466) is (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide is CC[C@H](Nc1nc(N[C@H]2CCN(S(=O)(=O)N[C@@H]3CCOC3)C2)c2ncn(CC)c2n1)[C@@H](C)O.
What is the InChIKey of (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide?
The InChIKey is UKOUVSACRWSAFY-QXSJWSMHSA-N. The full InChI is InChI=1S/C20H34N8O4S/c1-4-16(13(3)29)23-20-24-18(17-19(25-20)27(5-2)12-21-17)22-14-6-8-28(10-14)33(30,31)26-15-7-9-32-11-15/h12-16,26,29H,4-11H2,1-3H3,(H2,22,23,24,25)/t13-,14+,15-,16+/m1/s1.
What are the key properties of (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide?
(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide has a molecular weight of 482.61 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 171802466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).