(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

C19H30N8O5 — CID 102086043

IUPAC(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C19H30N8O5/c1-4-8(2)11(20)18(31)25-9(3)17(30)26-12-14(29)10(5-28)32-19(12)27-7-24-13-15(21)22-6-23-16(13)27/h6-12,14,19,28-29H,4-5,20H2,1-3H3,(H,25,31)(H,26,30)(H2,21,22,23)/t8-,9-,10+,11-,12+,14+,19+/m0/s1
InChIKeyDRSMXXHYUAPUOK-HYCONLRGSA-N
MW450.50 g/mol
LogP-1.98
Rot. Bonds8

About (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 102086043) has the molecular formula C19H30N8O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID102086043
Molecular FormulaC19H30N8O5
Molecular Weight450.50 g/mol
Exact Mass450.23
IUPAC Name(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C19H30N8O5/c1-4-8(2)11(20)18(31)25-9(3)17(30)26-12-14(29)10(5-28)32-19(12)27-7-24-13-15(21)22-6-23-16(13)27/h6-12,14,19,28-29H,4-5,20H2,1-3H3,(H,25,31)(H,26,30)(H2,21,22,23)/t8-,9-,10+,11-,12+,14+,19+/m0/s1
InChIKeyDRSMXXHYUAPUOK-HYCONLRGSA-N
XLogP-1.98
TPSA203.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.50
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide with MolForge

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Related Compounds

2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide (CID 102086043) is (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is DRSMXXHYUAPUOK-HYCONLRGSA-N. The full InChI is InChI=1S/C19H30N8O5/c1-4-8(2)11(20)18(31)25-9(3)17(30)26-12-14(29)10(5-28)32-19(12)27-7-24-13-15(21)22-6-23-16(13)27/h6-12,14,19,28-29H,4-5,20H2,1-3H3,(H,25,31)(H,26,30)(H2,21,22,23)/t8-,9-,10+,11-,12+,14+,19+/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 450.50 g/mol, XLogP of -1.98, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 102086043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).