(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide

C23H27N9O5 — CID 163992984

IUPAC(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCCCNc1nc(-c2cn(-c3cccc(OC)c3)nn2)nc2c1ncn2C1OC(C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H27N9O5/c1-4-8-25-20-15-21(31(11-26-15)23-17(34)16(33)18(37-23)22(35)24-2)28-19(27-20)14-10-32(30-29-14)12-6-5-7-13(9-12)36-3/h5-7,9-11,16-18,23,33-34H,4,8H2,1-3H3,(H,24,35)(H,25,27,28)/t16-,17+,18?,23?/m0/s1
InChIKeyUCGZCVVOFNSWRF-RXSOGCBNSA-N
MW509.53 g/mol
LogP0.27
Rot. Bonds8

About (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide

(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide (PubChem CID 163992984) has the molecular formula C23H27N9O5 and a molecular weight of 509.53 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
PubChem CID163992984
Molecular FormulaC23H27N9O5
Molecular Weight509.53 g/mol
Exact Mass509.21
IUPAC Name(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCCCNc1nc(-c2cn(-c3cccc(OC)c3)nn2)nc2c1ncn2C1OC(C(=O)NC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H27N9O5/c1-4-8-25-20-15-21(31(11-26-15)23-17(34)16(33)18(37-23)22(35)24-2)28-19(27-20)14-10-32(30-29-14)12-6-5-7-13(9-12)36-3/h5-7,9-11,16-18,23,33-34H,4,8H2,1-3H3,(H,24,35)(H,25,27,28)/t16-,17+,18?,23?/m0/s1
InChIKeyUCGZCVVOFNSWRF-RXSOGCBNSA-N
XLogP0.27
TPSA174.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?
The IUPAC name of (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide (CID 163992984) is (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide is CCCNc1nc(-c2cn(-c3cccc(OC)c3)nn2)nc2c1ncn2C1OC(C(=O)NC)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?
The InChIKey is UCGZCVVOFNSWRF-RXSOGCBNSA-N. The full InChI is InChI=1S/C23H27N9O5/c1-4-8-25-20-15-21(31(11-26-15)23-17(34)16(33)18(37-23)22(35)24-2)28-19(27-20)14-10-32(30-29-14)12-6-5-7-13(9-12)36-3/h5-7,9-11,16-18,23,33-34H,4,8H2,1-3H3,(H,24,35)(H,25,27,28)/t16-,17+,18?,23?/m0/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?
(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 163992984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).