(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide

C16H25N9O5 — CID 163056141

IUPAC(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
SMILESNC(=O)N[C@@H](CC[C@H](N)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O
InChIInChI=1S/C16H25N9O5/c17-6(1-2-7(13(19)28)24-16(20)29)3-8-10(26)11(27)15(30-8)25-5-23-9-12(18)21-4-22-14(9)25/h4-8,10-11,15,26-27H,1-3,17H2,(H2,19,28)(H2,18,21,22)(H3,20,24,29)/t6-,7-,8?,10?,11?,15?/m0/s1
InChIKeyGTPLNTCGROEJNK-IMUYXOITSA-N
MW423.43 g/mol
LogP-2.95
Rot. Bonds8

About (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide

(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide (PubChem CID 163056141) has the molecular formula C16H25N9O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide.

Molecular Properties

Compound Name(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
PubChem CID163056141
Molecular FormulaC16H25N9O5
Molecular Weight423.43 g/mol
Exact Mass423.20
IUPAC Name(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
SMILESNC(=O)N[C@@H](CC[C@H](N)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O
InChIInChI=1S/C16H25N9O5/c17-6(1-2-7(13(19)28)24-16(20)29)3-8-10(26)11(27)15(30-8)25-5-23-9-12(18)21-4-22-14(9)25/h4-8,10-11,15,26-27H,1-3,17H2,(H2,19,28)(H2,18,21,22)(H3,20,24,29)/t6-,7-,8?,10?,11?,15?/m0/s1
InChIKeyGTPLNTCGROEJNK-IMUYXOITSA-N
XLogP-2.95
TPSA243.54 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.43
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanedioic acid
CID 69101122
2-(2-amino-3-cyclopentylpropyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 123315590
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,4R)-2-[4-amino-2-(aminomethyl)butyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46875755
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
CID 71497791
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide?
The IUPAC name of (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide (CID 163056141) is (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide.
What is the SMILES notation for (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide?
The canonical SMILES for (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide is NC(=O)N[C@@H](CC[C@H](N)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O.
What is the InChIKey of (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide?
The InChIKey is GTPLNTCGROEJNK-IMUYXOITSA-N. The full InChI is InChI=1S/C16H25N9O5/c17-6(1-2-7(13(19)28)24-16(20)29)3-8-10(26)11(27)15(30-8)25-5-23-9-12(18)21-4-22-14(9)25/h4-8,10-11,15,26-27H,1-3,17H2,(H2,19,28)(H2,18,21,22)(H3,20,24,29)/t6-,7-,8?,10?,11?,15?/m0/s1.
What are the key properties of (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide?
(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide has a molecular weight of 423.43 g/mol, XLogP of -2.95, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide is sourced from PubChem (CID 163056141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).