7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C15H22N4O4 — CID 136641542

IUPAC7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C15H22N4O4/c1-15(2,3)19-8(5-20)12(21)13(22)11(19)7-4-16-10-9(7)17-6-18-14(10)23/h4,6,8,11-13,16,20-22H,5H2,1-3H3,(H,17,18,23)/t8-,11+,12-,13+/m1/s1
InChIKeyIZVYDMNSFNJXKU-NZBQSGDWSA-N
MW322.37 g/mol
LogP-0.51
Rot. Bonds2

About 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 136641542) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID136641542
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C15H22N4O4/c1-15(2,3)19-8(5-20)12(21)13(22)11(19)7-4-16-10-9(7)17-6-18-14(10)23/h4,6,8,11-13,16,20-22H,5H2,1-3H3,(H,17,18,23)/t8-,11+,12-,13+/m1/s1
InChIKeyIZVYDMNSFNJXKU-NZBQSGDWSA-N
XLogP-0.51
TPSA125.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 136641542) is 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CC(C)(C)N1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1c[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is IZVYDMNSFNJXKU-NZBQSGDWSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)19-8(5-20)12(21)13(22)11(19)7-4-16-10-9(7)17-6-18-14(10)23/h4,6,8,11-13,16,20-22H,5H2,1-3H3,(H,17,18,23)/t8-,11+,12-,13+/m1/s1.
What are the key properties of 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 322.37 g/mol, XLogP of -0.51, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5R)-1-tert-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).