3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide

C26H37N9O6 — CID 54066917

IUPAC3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide
SMILESCCC(=O)NC(O)[C@H]1O[C@@H](n2cnc3c(N)nc(N(CCC(=O)NCCN)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H37N9O6/c1-2-16(36)31-24(40)21-19(38)20(39)25(41-21)35-14-30-18-22(28)32-26(33-23(18)35)34(13-9-17(37)29-11-10-27)12-8-15-6-4-3-5-7-15/h3-7,14,19-21,24-25,38-40H,2,8-13,27H2,1H3,(H,29,37)(H,31,36)(H2,28,32,33)/t19-,20+,21-,24?,25+/m0/s1
InChIKeyMDQHVWOXONBVDU-HLGOXDQMSA-N
MW571.64 g/mol
LogP-1.61
Rot. Bonds13

About 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide

3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide (PubChem CID 54066917) has the molecular formula C26H37N9O6 and a molecular weight of 571.64 g/mol. Its IUPAC name is 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide.

Molecular Properties

Compound Name3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide
PubChem CID54066917
Molecular FormulaC26H37N9O6
Molecular Weight571.64 g/mol
Exact Mass571.29
IUPAC Name3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide
SMILESCCC(=O)NC(O)[C@H]1O[C@@H](n2cnc3c(N)nc(N(CCC(=O)NCCN)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H37N9O6/c1-2-16(36)31-24(40)21-19(38)20(39)25(41-21)35-14-30-18-22(28)32-26(33-23(18)35)34(13-9-17(37)29-11-10-27)12-8-15-6-4-3-5-7-15/h3-7,14,19-21,24-25,38-40H,2,8-13,27H2,1H3,(H,29,37)(H,31,36)(H2,28,32,33)/t19-,20+,21-,24?,25+/m0/s1
InChIKeyMDQHVWOXONBVDU-HLGOXDQMSA-N
XLogP-1.61
TPSA227.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide?
The IUPAC name of 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide (CID 54066917) is 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide.
What is the SMILES notation for 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide?
The canonical SMILES for 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide is CCC(=O)NC(O)[C@H]1O[C@@H](n2cnc3c(N)nc(N(CCC(=O)NCCN)CCc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide?
The InChIKey is MDQHVWOXONBVDU-HLGOXDQMSA-N. The full InChI is InChI=1S/C26H37N9O6/c1-2-16(36)31-24(40)21-19(38)20(39)25(41-21)35-14-30-18-22(28)32-26(33-23(18)35)34(13-9-17(37)29-11-10-27)12-8-15-6-4-3-5-7-15/h3-7,14,19-21,24-25,38-40H,2,8-13,27H2,1H3,(H,29,37)(H,31,36)(H2,28,32,33)/t19-,20+,21-,24?,25+/m0/s1.
What are the key properties of 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide?
3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide has a molecular weight of 571.64 g/mol, XLogP of -1.61, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[hydroxy-(propanoylamino)methyl]oxolan-2-yl]purin-2-yl]-(2-phenylethyl)amino]-N-(2-aminoethyl)propanamide is sourced from PubChem (CID 54066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).