2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C42H68N10O11 — CID 158219078

IUPAC2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C23H37N5O6.C19H31N5O5/c1-4-5-6-7-8-9-10-11-33-18-17(30)15(12-29)34-22(18)28-13-24-16-19(28)25-23(27-21(16)32)26-20(31)14(2)3;1-2-3-4-5-6-7-8-9-28-15-14(26)12(10-25)29-18(15)24-11-21-13-16(24)22-19(20)23-17(13)27/h13-15,17-18,22,29-30H,4-12H2,1-3H3,(H2,25,26,27,31,32);11-12,14-15,18,25-26H,2-10H2,1H3,(H3,20,22,23,27)/t15-,17-,18-,22-;12-,14-,15-,18-/m11/s1
InChIKeyGDAFDGYGODPIRQ-MYZIHNPKSA-N
MW889.06 g/mol
LogP3.19
Rot. Bonds24

About 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 158219078) has the molecular formula C42H68N10O11 and a molecular weight of 889.06 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID158219078
Molecular FormulaC42H68N10O11
Molecular Weight889.06 g/mol
Exact Mass888.51
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C23H37N5O6.C19H31N5O5/c1-4-5-6-7-8-9-10-11-33-18-17(30)15(12-29)34-22(18)28-13-24-16-19(28)25-23(27-21(16)32)26-20(31)14(2)3;1-2-3-4-5-6-7-8-9-28-15-14(26)12(10-25)29-18(15)24-11-21-13-16(24)22-19(20)23-17(13)27/h13-15,17-18,22,29-30H,4-12H2,1-3H3,(H2,25,26,27,31,32);11-12,14-15,18,25-26H,2-10H2,1H3,(H3,20,22,23,27)/t15-,17-,18-,22-;12-,14-,15-,18-/m11/s1
InChIKeyGDAFDGYGODPIRQ-MYZIHNPKSA-N
XLogP3.19
TPSA300.10 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 53.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 146242239
N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175544394
tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 154277937
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
N-[9-[(4R,6R)-2,2-dibutyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 154010853

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 158219078) is 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is GDAFDGYGODPIRQ-MYZIHNPKSA-N. The full InChI is InChI=1S/C23H37N5O6.C19H31N5O5/c1-4-5-6-7-8-9-10-11-33-18-17(30)15(12-29)34-22(18)28-13-24-16-19(28)25-23(27-21(16)32)26-20(31)14(2)3;1-2-3-4-5-6-7-8-9-28-15-14(26)12(10-25)29-18(15)24-11-21-13-16(24)22-19(20)23-17(13)27/h13-15,17-18,22,29-30H,4-12H2,1-3H3,(H2,25,26,27,31,32);11-12,14-15,18,25-26H,2-10H2,1H3,(H3,20,22,23,27)/t15-,17-,18-,22-;12-,14-,15-,18-/m11/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 889.06 g/mol, XLogP of 3.19, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 158219078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).