(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C21H31N5O5 — CID 10071520

IUPAC(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@@]3(C(=O)NC)C[C@H]23)n(CCCC)c1=O
InChIInChI=1S/C21H31N5O5/c1-4-6-8-24-17-14(18(29)25(20(24)31)9-7-5-2)26(11-23-17)13-12-10-21(12,19(30)22-3)16(28)15(13)27/h11-13,15-16,27-28H,4-10H2,1-3H3,(H,22,30)/t12-,13-,15+,16+,21-/m1/s1
InChIKeyOIYNVBFLIZPDSF-WNIQIWDMSA-N
MW433.51 g/mol
LogP-0.01
Rot. Bonds8

About (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 10071520) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID10071520
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Name(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@@]3(C(=O)NC)C[C@H]23)n(CCCC)c1=O
InChIInChI=1S/C21H31N5O5/c1-4-6-8-24-17-14(18(29)25(20(24)31)9-7-5-2)26(11-23-17)13-12-10-21(12,19(30)22-3)16(28)15(13)27/h11-13,15-16,27-28H,4-10H2,1-3H3,(H,22,30)/t12-,13-,15+,16+,21-/m1/s1
InChIKeyOIYNVBFLIZPDSF-WNIQIWDMSA-N
XLogP-0.01
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 10071520) is (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@@]3(C(=O)NC)C[C@H]23)n(CCCC)c1=O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is OIYNVBFLIZPDSF-WNIQIWDMSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-4-6-8-24-17-14(18(29)25(20(24)31)9-7-5-2)26(11-23-17)13-12-10-21(12,19(30)22-3)16(28)15(13)27/h11-13,15-16,27-28H,4-10H2,1-3H3,(H,22,30)/t12-,13-,15+,16+,21-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 433.51 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 10071520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).