(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one

C28H25N5O2 — CID 136744464

IUPAC(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SMILESC[C@H]1C[C@@H](O)n2c(nc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2=O)N1
InChIInChI=1S/C28H25N5O2/c1-19-17-23(34)33-26(35)24-25(31-27(33)30-19)32(18-29-24)28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,34H,17H2,1H3,(H,30,31)/t19-,23+/m0/s1
InChIKeySNGCXWAFWUKDGW-WMZHIEFXSA-N
MW463.54 g/mol
LogP4.13
Rot. Bonds4

About (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one

(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one (PubChem CID 136744464) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one.

Molecular Properties

Compound Name(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
PubChem CID136744464
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
SMILESC[C@H]1C[C@@H](O)n2c(nc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2=O)N1
InChIInChI=1S/C28H25N5O2/c1-19-17-23(34)33-26(35)24-25(31-27(33)30-19)32(18-29-24)28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,34H,17H2,1H3,(H,30,31)/t19-,23+/m0/s1
InChIKeySNGCXWAFWUKDGW-WMZHIEFXSA-N
XLogP4.13
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The IUPAC name of (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one (CID 136744464) is (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one.
What is the SMILES notation for (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The canonical SMILES for (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one is C[C@H]1C[C@@H](O)n2c(nc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c2=O)N1.
What is the InChIKey of (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
The InChIKey is SNGCXWAFWUKDGW-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-19-17-23(34)33-26(35)24-25(31-27(33)30-19)32(18-29-24)28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,34H,17H2,1H3,(H,30,31)/t19-,23+/m0/s1.
What are the key properties of (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one?
(6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one has a molecular weight of 463.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-8-hydroxy-6-methyl-3-trityl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one is sourced from PubChem (CID 136744464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).