N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C19H29N5O5S2 — CID 140914346

IUPACN-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OCSSC(C)(C)C)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5S2/c1-10(2)16(26)22-18-21-15-14(17(27)23-18)20-8-24(15)13-6-11(12(7-25)29-13)28-9-30-31-19(3,4)5/h8,10-13,25H,6-7,9H2,1-5H3,(H2,21,22,23,26,27)/t11?,12-,13-/m1/s1
InChIKeyNRTLCPKECNRDJO-VFRRUGBOSA-N
MW471.61 g/mol
LogP2.52
Rot. Bonds8

About N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 140914346) has the molecular formula C19H29N5O5S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID140914346
Molecular FormulaC19H29N5O5S2
Molecular Weight471.61 g/mol
Exact Mass471.16
IUPAC NameN-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OCSSC(C)(C)C)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5S2/c1-10(2)16(26)22-18-21-15-14(17(27)23-18)20-8-24(15)13-6-11(12(7-25)29-13)28-9-30-31-19(3,4)5/h8,10-13,25H,6-7,9H2,1-5H3,(H2,21,22,23,26,27)/t11?,12-,13-/m1/s1
InChIKeyNRTLCPKECNRDJO-VFRRUGBOSA-N
XLogP2.52
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-propyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 158497283
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153444225
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 140914346) is N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OCSSC(C)(C)C)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is NRTLCPKECNRDJO-VFRRUGBOSA-N. The full InChI is InChI=1S/C19H29N5O5S2/c1-10(2)16(26)22-18-21-15-14(17(27)23-18)20-8-24(15)13-6-11(12(7-25)29-13)28-9-30-31-19(3,4)5/h8,10-13,25H,6-7,9H2,1-5H3,(H2,21,22,23,26,27)/t11?,12-,13-/m1/s1.
What are the key properties of N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 471.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140914346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).