(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol

C13H21N7O3 — CID 139993317

IUPAC(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@](NCCCN)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3/c1-7-9(21)10(22)13(23-7,19-4-2-3-14)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,19,21-22H,2-4,14H2,1H3,(H2,15,16,17)/t7-,9-,10-,13+/m1/s1
InChIKeyLLRVKDYDTVCGAW-HMMKDHSLSA-N
MW323.36 g/mol
LogP-1.90
Rot. Bonds5

About (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol

(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol (PubChem CID 139993317) has the molecular formula C13H21N7O3 and a molecular weight of 323.36 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
PubChem CID139993317
Molecular FormulaC13H21N7O3
Molecular Weight323.36 g/mol
Exact Mass323.17
IUPAC Name(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@](NCCCN)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H21N7O3/c1-7-9(21)10(22)13(23-7,19-4-2-3-14)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,19,21-22H,2-4,14H2,1H3,(H2,15,16,17)/t7-,9-,10-,13+/m1/s1
InChIKeyLLRVKDYDTVCGAW-HMMKDHSLSA-N
XLogP-1.90
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-2-(methylamino)oxolane-3,4-diol
CID 67761179
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(2,2-diphenylethyl)-5-methyloxolane-3,4-diol
CID 70401201
(2R,3R,4S,5S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 67217085
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(2-methyl-3,4-dihydro-2H-chromen-3-yl)amino]oxolane-3,4-diol
CID 70400620
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[[(2S,3S)-2-methyl-3,4-dihydro-2H-chromen-3-yl]amino]oxolane-3,4-diol
CID 70401829
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carboxamide
CID 67710729
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol (CID 139993317) is (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol is C[C@H]1O[C@@](NCCCN)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol?
The InChIKey is LLRVKDYDTVCGAW-HMMKDHSLSA-N. The full InChI is InChI=1S/C13H21N7O3/c1-7-9(21)10(22)13(23-7,19-4-2-3-14)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,19,21-22H,2-4,14H2,1H3,(H2,15,16,17)/t7-,9-,10-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol?
(2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol has a molecular weight of 323.36 g/mol, XLogP of -1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(3-aminopropylamino)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol is sourced from PubChem (CID 139993317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).