tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate

C19H29N7O5 — CID 110145372

IUPACtert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C19H29N7O5/c1-19(2,3)31-18(30)21-7-6-12(27)25-10-4-5-11(15(29)14(10)28)26-9-24-13-16(20)22-8-23-17(13)26/h8-11,14-15,28-29H,4-7H2,1-3H3,(H,21,30)(H,25,27)(H2,20,22,23)/t10-,11-,14-,15-/m0/s1
InChIKeyNISVZIUUMZIJTH-GVARAGBVSA-N
MW435.49 g/mol
LogP-0.14
Rot. Bonds5

About tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (PubChem CID 110145372) has the molecular formula C19H29N7O5 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
PubChem CID110145372
Molecular FormulaC19H29N7O5
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Nametert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C19H29N7O5/c1-19(2,3)31-18(30)21-7-6-12(27)25-10-4-5-11(15(29)14(10)28)26-9-24-13-16(20)22-8-23-17(13)26/h8-11,14-15,28-29H,4-7H2,1-3H3,(H,21,30)(H,25,27)(H2,20,22,23)/t10-,11-,14-,15-/m0/s1
InChIKeyNISVZIUUMZIJTH-GVARAGBVSA-N
XLogP-0.14
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate (CID 110145372) is tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
The InChIKey is NISVZIUUMZIJTH-GVARAGBVSA-N. The full InChI is InChI=1S/C19H29N7O5/c1-19(2,3)31-18(30)21-7-6-12(27)25-10-4-5-11(15(29)14(10)28)26-9-24-13-16(20)22-8-23-17(13)26/h8-11,14-15,28-29H,4-7H2,1-3H3,(H,21,30)(H,25,27)(H2,20,22,23)/t10-,11-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate has a molecular weight of 435.49 g/mol, XLogP of -0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 110145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).