(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide

C24H39N9O6 — CID 144965506

IUPAC(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
SMILESO=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1OC(n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H39N9O6/c34-16(32-12-10-26-8-6-25-7-9-27-11-13-32)4-2-1-3-5-28-23(38)20-18(35)19(36)24(39-20)33-15-31-17-21(33)29-14-30-22(17)37/h14-15,18-20,24-27,35-36H,1-13H2,(H,28,38)(H,29,30,37)/t18-,19+,20-,24?/m0/s1
InChIKeyRLYNTRXSRVEHDK-PHTWQSKTSA-N
MW549.63 g/mol
LogP-2.97
Rot. Bonds8

About (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide

(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide (PubChem CID 144965506) has the molecular formula C24H39N9O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
PubChem CID144965506
Molecular FormulaC24H39N9O6
Molecular Weight549.63 g/mol
Exact Mass549.30
IUPAC Name(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
SMILESO=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1OC(n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H39N9O6/c34-16(32-12-10-26-8-6-25-7-9-27-11-13-32)4-2-1-3-5-28-23(38)20-18(35)19(36)24(39-20)33-15-31-17-21(33)29-14-30-22(17)37/h14-15,18-20,24-27,35-36H,1-13H2,(H,28,38)(H,29,30,37)/t18-,19+,20-,24?/m0/s1
InChIKeyRLYNTRXSRVEHDK-PHTWQSKTSA-N
XLogP-2.97
TPSA198.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 5-2.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide (CID 144965506) is (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide is O=C(NCCCCCC(=O)N1CCNCCNCCNCC1)[C@H]1OC(n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide?
The InChIKey is RLYNTRXSRVEHDK-PHTWQSKTSA-N. The full InChI is InChI=1S/C24H39N9O6/c34-16(32-12-10-26-8-6-25-7-9-27-11-13-32)4-2-1-3-5-28-23(38)20-18(35)19(36)24(39-20)33-15-31-17-21(33)29-14-30-22(17)37/h14-15,18-20,24-27,35-36H,1-13H2,(H,28,38)(H,29,30,37)/t18-,19+,20-,24?/m0/s1.
What are the key properties of (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide?
(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide has a molecular weight of 549.63 g/mol, XLogP of -2.97, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide is sourced from PubChem (CID 144965506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).